@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440393 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 14.8315 -5.1604 -1.3102 O.2 1 noname -0.2467 2 C1 14.4924 -4.9433 -0.1271 C.2 1 noname 0.1087 3 O2 15.3074 -4.1603 0.6509 O.3 1 noname -0.1443 4 C2 13.3023 -5.4743 0.4209 C.2 1 noname -0.0554 5 C3 14.9943 -3.8792 1.9609 C.2 1 noname 0.0200 6 N1 12.3483 -6.2533 -0.1290 N.3 1 noname -0.0930 7 C4 12.9703 -5.1983 1.7489 C.2 1 noname 0.0301 8 C5 13.8163 -4.3882 2.5690 C.2 1 noname 0.0000 9 C6 15.8803 -3.0682 2.6890 C.2 1 noname 0.0235 10 C7 11.3832 -6.4992 0.7950 C.2 1 noname -0.0443 11 C8 12.3062 -6.7412 -1.3980 C.2 1 noname -0.0788 12 C9 11.7512 -5.8492 1.9889 C.2 1 noname 0.0078 13 C10 13.5662 -4.0622 3.9210 C.2 1 noname 0.0085 14 C11 15.6103 -2.7552 4.0301 C.2 1 noname 0.0419 15 C12 10.2521 -7.2932 0.4550 C.2 1 noname -0.0111 16 C13 11.2242 -7.5372 -1.7920 C.2 1 noname -0.0341 17 C14 11.0342 -5.8422 3.2020 C.2 1 noname -0.0469 18 C15 14.4532 -3.2491 4.6571 C.2 1 noname 0.0270 19 O3 16.4713 -1.9731 4.7181 O.3 1 noname -0.2736 20 C16 10.1961 -7.8132 -0.8699 C.2 1 noname 0.0237 21 C17 9.1871 -7.5972 1.3341 C.2 1 noname 0.0137 22 C18 10.0941 -4.8261 3.5030 C.2 1 noname -0.0415 23 C19 11.2571 -6.8812 4.1290 C.2 1 noname -0.0063 24 O4 14.2492 -2.9090 5.9661 O.3 1 noname -0.2681 25 C20 9.1070 -8.6112 -1.2738 C.2 1 noname 0.0089 26 C21 8.0960 -8.3941 0.9331 C.2 1 noname 0.0383 27 C22 9.3980 -4.8771 4.7271 C.2 1 noname -0.0226 28 C23 9.8290 -3.7181 2.5641 C.3 1 noname 0.0020 29 C24 10.5541 -6.9212 5.3451 C.2 1 noname 0.0192 30 C25 13.1081 -3.3500 6.7092 C.3 1 noname 0.0424 31 C26 8.0660 -8.8991 -0.3778 C.2 1 noname 0.0435 32 O5 7.0540 -8.7041 1.7631 O.3 1 noname -0.2659 33 C27 9.6140 -5.9121 5.6531 C.2 1 noname 0.0276 34 O6 10.8050 -7.9451 6.1921 O.3 1 noname -0.2768 35 O7 7.0309 -9.6691 -0.7867 O.3 1 noname -0.2736 36 C28 6.9819 -8.2531 3.1192 C.3 1 noname 0.0424 37 O8 8.8690 -5.8420 6.7982 O.3 1 noname -0.2671 38 C29 8.9309 -6.8090 7.8482 C.3 1 noname 0.0424 39 H1 16.7233 -2.7061 2.2430 H 1 noname 0.0679 40 H2 13.0472 -6.5422 -2.0710 H 1 noname 0.0795 41 H3 12.7382 -4.4111 4.3921 H 1 noname 0.0658 42 H4 11.1911 -7.9062 -2.7440 H 1 noname 0.0642 43 H5 16.1992 -1.8050 5.6452 H 1 noname 0.2183 44 H6 9.1830 -7.2421 2.2831 H 1 noname 0.0658 45 H7 11.9321 -7.6191 3.9201 H 1 noname 0.0657 46 H8 9.0650 -8.9861 -2.2228 H 1 noname 0.0657 47 H9 8.7180 -4.1490 4.9491 H 1 noname 0.0654 48 H10 9.0750 -3.0341 2.9581 H 1 noname 0.0280 49 H11 10.7480 -3.1571 2.3911 H 1 noname 0.0280 50 H12 9.4710 -4.1201 1.6161 H 1 noname 0.0280 51 H13 12.1900 -2.9880 6.2422 H 1 noname 0.0535 52 H14 13.0870 -4.4400 6.7612 H 1 noname 0.0535 53 H15 13.1690 -2.9500 7.7212 H 1 noname 0.0535 54 H16 11.4730 -8.5881 5.8732 H 1 noname 0.2183 55 H17 7.0939 -9.9810 -1.7127 H 1 noname 0.2183 56 H18 6.9669 -7.1630 3.1563 H 1 noname 0.0535 57 H19 7.8329 -8.6280 3.6893 H 1 noname 0.0535 58 H20 6.0639 -8.6330 3.5683 H 1 noname 0.0535 59 H21 8.2379 -6.5169 8.6363 H 1 noname 0.0535 60 H22 8.6429 -7.7930 7.4733 H 1 noname 0.0535 61 H23 9.9389 -6.8519 8.2643 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 8 1 13 8 13 1 14 9 14 2 15 9 39 1 16 10 15 1 17 10 12 2 18 11 16 2 19 11 40 1 20 12 17 1 21 13 18 2 22 13 41 1 23 14 19 1 24 14 18 1 25 15 20 2 26 15 21 1 27 16 20 1 28 16 42 1 29 17 22 2 30 17 23 1 31 18 24 1 32 19 43 1 33 20 25 1 34 21 26 2 35 21 44 1 36 22 27 1 37 22 28 1 38 23 29 2 39 23 45 1 40 24 30 1 41 25 31 2 42 25 46 1 43 26 32 1 44 26 31 1 45 27 33 2 46 27 47 1 47 28 48 1 48 28 49 1 49 28 50 1 50 29 34 1 51 29 33 1 52 30 51 1 53 30 52 1 54 30 53 1 55 31 35 1 56 32 36 1 57 33 37 1 58 34 54 1 59 35 55 1 60 36 56 1 61 36 57 1 62 36 58 1 63 37 38 1 64 38 59 1 65 38 60 1 66 38 61 1 @SUBSTRUCTURE 1 noname 1